2-[[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methyl]-6-methoxyphenol

C15H19NO3S — CID 111449494

IUPAC2-[[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methyl]-6-methoxyphenol
SMILESCOc1cccc(CNCC(C)(O)c2ccsc2)c1O
InChIInChI=1S/C15H19NO3S/c1-15(18,12-6-7-20-9-12)10-16-8-11-4-3-5-13(19-2)14(11)17/h3-7,9,16-18H,8,10H2,1-2H3
InChIKeyWUJNVJPTBKDBBG-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.46
Rot. Bonds6

About 2-[[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methyl]-6-methoxyphenol

2-[[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methyl]-6-methoxyphenol (PubChem CID 111449494) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-[[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-[[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methyl]-6-methoxyphenol
PubChem CID111449494
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name2-[[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methyl]-6-methoxyphenol
SMILESCOc1cccc(CNCC(C)(O)c2ccsc2)c1O
InChIInChI=1S/C15H19NO3S/c1-15(18,12-6-7-20-9-12)10-16-8-11-4-3-5-13(19-2)14(11)17/h3-7,9,16-18H,8,10H2,1-2H3
InChIKeyWUJNVJPTBKDBBG-UHFFFAOYSA-N
XLogP2.46
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-6-[(thiophen-3-ylamino)methyl]phenol
CID 66351207
1-[[2-(difluoromethoxy)-5-methoxyphenyl]methylamino]-2-thiophen-3-ylpropan-2-ol
CID 111449517
1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111654045
2-methoxy-6-[(1,3-thiazol-4-ylmethylamino)methyl]phenol
CID 62732785
1-[(1-methylpyrrol-2-yl)methylamino]-2-thiophen-3-ylpropan-2-ol
CID 111449467
1-(cyclopentylmethylamino)-2-thiophen-3-ylpropan-2-ol
CID 115907531
1-[(5-bromothiophen-3-yl)methylamino]-2-thiophen-3-ylpropan-2-ol
CID 111449551
1-[(2-fluoro-3-methoxyphenyl)methylamino]-2-methylpropan-2-ol
CID 104791866
2-[(2,3-dimethylbutylamino)methyl]-6-methoxyphenol
CID 64569461
3-[(2-hydroxy-3-methoxyphenyl)methylamino]propanenitrile
CID 28728331
1-(2-methoxyphenyl)-1-thiophen-3-ylethanol
CID 65099719
1-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]-3-[(1S)-4-methoxy-2,3-dihydro-1H-inden-1-yl]urea
CID 97087383

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methyl]-6-methoxyphenol?
The IUPAC name of 2-[[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methyl]-6-methoxyphenol (CID 111449494) is 2-[[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methyl]-6-methoxyphenol.
What is the SMILES notation for 2-[[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methyl]-6-methoxyphenol?
The canonical SMILES for 2-[[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methyl]-6-methoxyphenol is COc1cccc(CNCC(C)(O)c2ccsc2)c1O.
What is the InChIKey of 2-[[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methyl]-6-methoxyphenol?
The InChIKey is WUJNVJPTBKDBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-15(18,12-6-7-20-9-12)10-16-8-11-4-3-5-13(19-2)14(11)17/h3-7,9,16-18H,8,10H2,1-2H3.
What are the key properties of 2-[[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methyl]-6-methoxyphenol?
2-[[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methyl]-6-methoxyphenol has a molecular weight of 293.39 g/mol, XLogP of 2.46, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methyl]-6-methoxyphenol is sourced from PubChem (CID 111449494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).